Correlation of rocket propulsion fuel properties with chemical composition using comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry followed by partial least squares regression analysis

Published

December 30, 2013

Author(s)

Thomas J. Bruno, Benjamin Kehimkar, Jamin C. Hoggard, Luke C. Marney, M. C. Billingsley, C. G. Fraga, R. E. Synovec

Abstract

There is an increased need to more fully assess and control the composition of kerosene-based rocket propulsion fuels such as RP-1. In particular, it is critical to make better quantitative connections among the following three attributes: fuel performance (thermal stability, sooting propensity, engine specific impulse, etc.), fuel properties (flash point, density, kinematic viscosity, net heat of combustion, hydrogen content, etc.), and the chemical composition of a given fuel. Recent efforts in predicting fuel chemical and physical behavior through modeling put greater emphasis on attaining detailed and accurate fuel properties and fuel composition information. Often, one-dimensional gas chromatography (GC) combined with mass spectrometry (MS) is employed to provide chemical composition information. Building on approaches that make use of GC-MS, but to glean substantially more chemical composition information from these complex fuels, we have recently studied the use of comprehensive two dimensional (2D) gas chromatography combined with time-of-flight mass spectrometry (GC × GC – TOFMS) using a "reversed column" format: RTX-wax column for the first dimension, and a RTX-1 column for the second dimension. By applying chemometric data analysis, specifically partial least-squares (PLS) regression analysis, we are able to readily model (and correlate) the chemical compositional information provided by use of GC × GC – TOFMS to RP-1 fuel property information such as density, kinematic viscosity, net heat of combustion, hydrogen content, and so on. Furthermore, we readily identified compounds that contribute significantly to measured differences in fuel properties based on results from the PLS models. We anticipate this new chemical analysis strategy will have broad implications for the development of high fidelity composition-property models, leading to an improved approach to fuel formulation and specification for advanced engine cycles.

Citation

Journal of Chromatography A

Volume

1327

Pub Type

Journals

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DOI Link

Keywords

GC × GC – TOFMS, PLS, Chemometrics, Gas Chromatography, RP-1, Kerosene.

Citation

Bruno, T. , Kehimkar, B. , Hoggard, J. , Marney, L. , Billingsley, M. , Fraga, C. and Synovec, R. (2013), Correlation of rocket propulsion fuel properties with chemical composition using comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry followed by partial least squares regression analysis, Journal of Chromatography A, [online], https://doi.org/10.1016/j.chroma.2013.12.060 (Accessed April 19, 2024)